# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/43df0f00-1f65-4ba5-9ea1-654a9adbd347/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Na4IrO4 / I4/m (87) / materials id 28698](https://mdr.nims.go.jp/datasets/dea61b14-52f5-4887-96db-5b3d7a73f181) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/m" number: 87 Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.545533925000000, 3.545533925000000, 2.348974920000000 ] # a - 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symbol: Na # 121 coordinates: [ 0.044534949723678, 0.349791708183575, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 122 coordinates: [ 0.544534949723678, 0.349791708183575, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 123 coordinates: [ 0.044534949723678, 0.849791708183575, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 124 coordinates: [ 0.544534949723678, 0.849791708183575, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 125 coordinates: [ 0.044534949723678, 0.349791708183575, 0.750000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 126 coordinates: [ 0.544534949723678, 0.349791708183575, 0.750000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 127 coordinates: [ 0.044534949723678, 0.849791708183575, 0.750000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 128 coordinates: [ 0.544534949723678, 0.849791708183575, 0.750000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Ir # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 137 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 138 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 139 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 140 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 141 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 142 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 143 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 129nac: born_effective_charge: - # 1 (O) - [ -1.647548530000000, 0.535998580000000, 0.000000000000000 ] - [ 1.370536400000000, -3.172037360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.023682510000000 ] - # 2 (O) - [ -1.647548530000000, 0.535998580000000, 0.000000000000000 ] - [ 1.370536400000000, -3.172037360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.023682510000000 ] - # 3 (O) - [ -3.172037360000000, -1.370536400000000, 0.000000000000000 ] - [ -0.535998580000000, -1.647548530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.023682510000000 ] - # 4 (O) - [ -3.172037360000000, -1.370536400000000, 0.000000000000000 ] - [ -0.535998580000000, -1.647548530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.023682510000000 ] - # 5 (Na) - [ 0.950443810000000, 0.289110240000000, 0.000000000000000 ] - [ 0.218391650000000, 1.394003180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.567223530000000 ] - # 6 (Na) - [ 0.950443810000000, 0.289110240000000, 0.000000000000000 ] - [ 0.218391650000000, 1.394003180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.567223530000000 ] - # 7 (Na) - [ 1.394003180000000, -0.218391650000000, 0.000000000000000 ] - [ -0.289110240000000, 0.950443810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.567223530000000 ] - # 8 (Na) - [ 1.394003180000000, -0.218391650000000, 0.000000000000000 ] - [ -0.289110240000000, 0.950443810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.567223530000000 ] - # 9 (Ir) - [ 4.950277800000000, 1.527638460000000, 0.000000000000000 ] - [ -1.527638460000000, 4.950277800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.363624160000000 ] dielectric_constant: - [ 100.854032230000016, 0.000086730000000, 0.000000000000000 ] - [ -0.000086730000000, 100.854032230000016, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 107.294028810000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 17, 18, 19, 20 ] - atom: 2 pair_distance: 7.09106785 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 3 pair_distance: 7.09106785 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 4 pair_distance: 10.02828433 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 5 pair_distance: 4.69794984 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 6 pair_distance: 8.50611403 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 7 pair_distance: 8.50611403 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 8 pair_distance: 11.07416901 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 9 pair_distance: 3.82885473 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 10 pair_distance: 6.91909517 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 11 pair_distance: 3.65987432 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 12 pair_distance: 6.82703665 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 13 pair_distance: 6.06059909 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 14 pair_distance: 8.36328946 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 15 pair_distance: 5.95528444 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 16 pair_distance: 8.28728919 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 17 pair_distance: 5.42721127 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 81, 82, 83, 84, 85, 86 ] - atom: 18 pair_distance: 7.98521853 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 87, 88, 89, 90, 91, 92 ] - atom: 19 pair_distance: 3.49499974 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96, 97, 98 ] - atom: 20 pair_distance: 6.82085889 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102, 103, 104 ] - atom: 25 pair_distance: 3.49499974 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 105, 106, 107, 108, 109, 110 ] - atom: 26 pair_distance: 5.42721127 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 111, 112, 113, 114, 115, 116 ] - atom: 27 pair_distance: 6.82085889 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 117, 118, 119, 120, 121, 122 ] - atom: 28 pair_distance: 7.98521853 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 123, 124, 125, 126, 127, 128 ] - atom: 33 pair_distance: 5.53708450 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 129, 130, 131, 132, 133, 134 ] - atom: 34 pair_distance: 5.53708450 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 135, 136, 137, 138, 139, 140 ] - atom: 35 pair_distance: 5.53708450 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 141, 142, 143, 144, 145, 146 ] - atom: 36 pair_distance: 5.53708450 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 147, 148, 149, 150, 151, 152 ] - atom: 41 pair_distance: 3.31818332 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 153, 154, 155, 156, 157, 158 ] - atom: 42 pair_distance: 5.29904090 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 159, 160, 161, 162, 163, 164 ] - atom: 43 pair_distance: 7.74778260 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 165, 166, 167, 168, 169, 170 ] - atom: 44 pair_distance: 8.78052557 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 171, 172, 173, 174, 175, 176 ] - atom: 49 pair_distance: 2.70740915 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 177, 178, 179, 180 ] - atom: 50 pair_distance: 4.82744391 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 181, 182, 183, 184 ] - atom: 51 pair_distance: 6.35403090 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 185, 186, 187, 188 ] - atom: 52 pair_distance: 7.50652110 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 189, 190, 191, 192 ] - atom: 53 pair_distance: 5.42225018 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 193, 194, 195, 196 ] - atom: 54 pair_distance: 6.73609289 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 197, 198, 199, 200 ] - atom: 55 pair_distance: 7.90217953 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 201, 202, 203, 204 ] - atom: 56 pair_distance: 8.85542725 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 205, 206, 207, 208 ] - atom: 57 pair_distance: 2.70740915 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 209, 210, 211, 212 ] - atom: 58 pair_distance: 6.35403090 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 213, 214, 215, 216 ] - atom: 59 pair_distance: 4.82744391 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 217, 218, 219, 220 ] - atom: 60 pair_distance: 7.50652110 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 221, 222, 223, 224 ] - atom: 61 pair_distance: 5.42225018 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 225, 226, 227, 228 ] - atom: 62 pair_distance: 7.90217953 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 229, 230, 231, 232 ] - atom: 63 pair_distance: 6.73609289 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 233, 234, 235, 236 ] - 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atom: 132 pair_distance: 10.02828433 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] displacement_ids: [ 8928, 8929 ] - atom: 133 pair_distance: 4.69794984 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] displacement_ids: [ 8930, 8931 ] - atom: 134 pair_distance: 8.50611403 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 8932, 8933, 8934 ] - atom: 136 pair_distance: 11.07416901 displacements: - [ 0.0083364363821091, 0.0000000000000000, 0.0055230271090270 ] - [ -0.0083364363821091, 0.0000000000000000, -0.0055230271090270 ] displacement_ids: [ 8935, 8936 ] - atom: 137 pair_distance: 5.53708450 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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